Using Classical Computers to Solve High Accuracy Quantum Chemistry Methods in the Era of QIS
by
Anouar Benali(Argonne National Laboratory)
→
America/Chicago
Description
Over the past decade or so there has been major progress in the complexity of chemical systems that can be accurately modeled with electronic structure methods. Among the developments enabling the use of quantum chemical methods in the modeling of complex systems are the orbital localization with distance screening, density fitting, improved density functional theory (DFT) methods, and the implementation of quantum mechanical/molecular mechanics (QM/MM) methods in which a primary system is treated quantum mechanically, with its environment being described by a force field. The use of various levels of approximations revolutionized quantum chemistry and material science simulations but at the cost of significant loss of accuracy and predictive capability, especially in the case of strongly correlated materials and electronic entanglement. In the era of Quantum Information Science (QIS), accurate representation of electronic correlations/entanglement is essential; In this talk, we will show examples of the limitations and capabilities of common and current quantum chemistry methods with a focus on the selected configuration interaction (sCI) method, to serve as a baseline for what a future quantum computer should be solving to claim a practical quantum supremacy.
